Molecule card · MolClass #31577
49665578
49665578: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49665578Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31577
- InChIKey
- BMYLMFASUBJXBU-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc3c(c1)[n+]([O-])c2ccccc2[n+]3([O-])
- Standard InChI
- InChI=1S/C12H8N2O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H
- Stored Murcko scaffold
- c1ccc2[nH+]c3ccccc3[nH+]c2c1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.204 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.13
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 49665578